methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

C12H16N2O4S3 — CID 106271625

IUPACmethyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(N)=S)s2)C1
InChIInChI=1S/C12H16N2O4S3/c1-18-12(15)8-3-2-6-14(7-8)21(16,17)10-5-4-9(20-10)11(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19)
InChIKeyANQLWRZJQTYTTM-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.96
Rot. Bonds4

About methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 106271625) has the molecular formula C12H16N2O4S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID106271625
Molecular FormulaC12H16N2O4S3
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Namemethyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(N)=S)s2)C1
InChIInChI=1S/C12H16N2O4S3/c1-18-12(15)8-3-2-6-14(7-8)21(16,17)10-5-4-9(20-10)11(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19)
InChIKeyANQLWRZJQTYTTM-UHFFFAOYSA-N
XLogP0.96
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 106271713
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471
5-(2-methylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270508
5-(2-ethylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270510
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533406
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
CID 106271290

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 106271625) is methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)c2ccc(C(N)=S)s2)C1.
What is the InChIKey of methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ANQLWRZJQTYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S3/c1-18-12(15)8-3-2-6-14(7-8)21(16,17)10-5-4-9(20-10)11(13)19/h4-5,8H,2-3,6-7H2,1H3,(H2,13,19).
What are the key properties of methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 106271625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).